APOLLO-ZINC04329274

MMsINC code: MMs00059009

• Type: Ionized
• Formula: C₄H₅BrF₃O-
• SMILES: BrC(C([O-])C(F)(F)F)C
• InChI: InChI=1/C4H5BrF3O/c1-2(5)3(9)4(6,7)8/h2-3H,1H3/q-1/t2-,3+/m0/s1

Potential Energy
Epot(MMFF94)=44.4064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 205.981 g/mol
• logS: -1.96325
• SlogP: 2.971
• Reactive groups: 0

Topological Properties

• Globularity: 0.199529
• Sterimol/B1: 2.73152
• Sterimol/B2: 2.85939
• Sterimol/B3: 3.80922
• Sterimol/B4: 4.53046
• Sterimol/L: 8.6584

Surface and Volume Properties

• Accessible surface: 293.81
• Positive charged surface: 80.7251
• Negative charged surface: 213.085
• Volume: 123
• Hydrophobic surface: 81.0275
• Hydrophilic surface: 212.7825

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1